(6a) Electrochemical Energy Transformation Processes: An Atomistic Perspective

Research Interests:

The upward trend in worldwide energy demand, combined with
an increasingly urgent need to attenuate climate change, drives the search for
renewable sources of energy. To this end, electrochemical energy conversion is
a powerful technique that connects chemical energy (which serves as storage) to
electrical energy, currency we can spend on a desired process. As an example of
energy up-conversion, electrochemical CO₂ reduction is attractive
because it potentially decreases atmospheric CO₂ concentrations
while providing a carbon-neutral means to generate liquid fuels and fine
chemicals. On the side of energy down-conversion and to
prevent further large-scale
CO₂ emissions, metal-air batteries are promising for electrifying
transportation.

Yet even today, these energy transformation
processes generally
have low efficiencies. Pinpointing the source of these inefficiencies requires a
detailed understanding of the stepwise mechanisms, which is where density
functional theory (DFT) has been instrumental in providing insight. As illustrated
by the graphic, my PhD work has three distinct yet interconnected topics with a
central theme on studying these electrochemical
energy transformation processes from an atomistic perspective:

(1) Anodic
dissolution in metal-air batteries where electrical energy is the output: with DFT, I was able to
elucidate the fundamental limitations on total energy output in the anodic
dissolution of Al and Mg in aqueous electrolytes.

(2) Electrochemical
CO₂ reduction where electrical energy is the input: I demonstrated how including
the effects of electric field (in addition to potential alone) in the DFT model
can significantly alter the free energy landscape of a catalytic process.

(3) The
electrochemical interface, an indispensable component of these energy
transformation processes: I
have made progress in describing charged species at the outer Helmholtz plane and
their implications on reaction energetics with DFT.

Teaching Interests:

Sharing knowledge and communicating effectively is very
important to me as a scholar. In my graduate career, I have served as a
Teaching Assistant (TA) for three different undergraduate courses: Organic
Chemistry Laboratory, Organic Mechanisms Lecture, and Biochemistry. The most
valuable undergraduate teaching experience for me came from the Organic Mechanisms
Lecture course, for which I led two-hour discussions twice a week. Preparation
was key for these sessions to engage my students in group problem-solving and fruitful
discussions. I read up on the course material as thoroughly as possible to
answer probing questions from my students.

I also served as a TA in a graduate course on Molecular
Modeling. Here, the challenge came in the form of creating problem sets with
the appropriate level of scope and difficulty for students who only had one
fewer year of experience. This required some independent work on my part
searching through textbooks and online resources for inspiration to problems that
would be both in-line with the course content and interesting.

Proposal Experience:

Multidisciplinary University Research Initiatives (MURI)
Program 2015